Data to: A simple method to isolate fluorescence spectra from small dissolved organic matter datasets

PREFACE:These data are discussed in the publication entitled "A simple method to isolate fluorescence spectra from small dissolved organic matter datasets" published by Urban J. Wünsch and Kathleen R. Murphy in Water Research (DOI: 10.​1016/​j.​watres.​2020.​116730).a_rawdata.zip: Raw fluorescence dataProcessing until here1. Fluorescence data were measured on an Horiba AquaLog- Fluorescence was measured as signal/reference beam- Dark measurements were subtracted- Internal excitation- and emission-correction factors were applied- Blanks (ultrapure water) with identical instrument settings were subtracted2. Inner filter effects were corrected with the absorbance-based method.- Absorbance was measured on the same instrument3. Fluorescence was normalized to the area under the Raman peak at 351 nm4. Samples taken in 2019 were interpolated to fit the wavelength settings of samples taken and measured in 2020.About the data1. Each csv file contains the wavelength information in nm as column and row headers (columns=excitation, row=emission) and the fluorescence observations processed as described above.2. Each file is named with its sample identifier.3. The file "metadata_rawdata.csv" contains information on the sample type and all other useful information for the description of the samples detailed in the main text.4. The zip-file contains a *.mat (MATLAB) file that holds data equivalent to the csv-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)b_processeddata.zip: Processed fluorescence dataProcessing until here1. Start: Raw fluorescence data2. Rayleigh and Raman scatter was removed and replaced with missing numbers ("NaN")3. Data 25nm below the calculated 1st order Rayleigh peak was zero'ed.4. Negative fluorescence data was zero'ed.5. After the excision of scatter, excitation and emission wavelengths were increased by 3nm. Some wavelengths were removed from the data.6. Some data was replaced with "NaN" due to abnormal character (outliers)7. The fluorescence data of each sample was divided by the 3/2th root of its standard deviation.About the data1. Each csv file contains the wavelength information in nm as column and row headers (columns=excitation, row=emission) and the fluorescence observations processed as described above.2. Each file is named with its sample identifier.3. The file "metadata_processeddata.csv" contains information on the sample type and all other useful information for the description of the samples detailed in the main text.4. The zip-file contains a *.mat (MATLAB) file that holds data equivalent to the csv-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)c_PARAFACmodels.zip: Fluorescence PARAFAC modelsModel fitting1. Start: Processed fluorescence data.2. Models were obtained with the following options - Starts: 50 - Convergence: 1e-8 - Constraints: nonnegativity in all modes - Initialization: random orthogonolized numbersAbout the data1. Each *.ods (OpenDocument Spreadsheet) file contains three spreadsheets with scores and loadings of each PARAFAC model.2. For information on filenames, please refer to the file "metadata_modelscores.csv"3. The zip-file contains a *.mat (MATLAB) file that holds data equivalent to the *.ods-files in a format that is compatible to the drEEM toolbox (dreem.openfluor.org)

前言：本数据集在Urban J. Wünsch与Kathleen R. Murphy发表于《Water Research》杂志的论文《一种从少量溶解有机物数据集中分离荧光光谱的简单方法》（DOI: 10.1016/j.watres.2020.116730）中有所论述。a_rawdata.zip：原始荧光数据
处理过程至此1. 使用Horiba AquaLog荧光光谱仪测量的荧光数据，测量方式为信号/参考光束比，扣除暗测量值，应用内部激发和发射校正因子，扣除与仪器设置相同的空白（超纯水）。2. 利用基于吸光度的方法校正内部滤光效应。3. 将荧光数据归一化至351 nm处拉曼峰下的面积。4. 2019年采集的样本数据通过插值处理以适应2020年采集和测量的样本波长设置。关于数据1. 每个csv文件包含以纳米为单位的波长信息，作为列和行标题（列=激发，行=发射），以及上述处理后的荧光观测值。2. 每个文件以其样本标识符命名。3. 文件“metadata_rawdata.csv”包含有关样本类型及主文中详细描述样本的所有其他有用信息。4. 压缩文件包含一个*.mat（MATLAB）文件，其中包含与csv文件等效的数据，格式与drEEM工具箱兼容（dreem.openfluor.org）。b_processeddata.zip：处理后的荧光数据
处理过程至此1. 开始：原始荧光数据。2. 通过以下选项获得模型：- 初始模型数：50- 收敛条件：1e-8- 约束条件：所有模式非负性- 初始化：随机正交化数值。关于数据1. 每个csv文件包含以纳米为单位的波长信息，作为列和行标题（列=激发，行=发射），以及上述处理后的荧光观测值。2. 每个文件以其样本标识符命名。3. 文件“metadata_processeddata.csv”包含有关样本类型及主文中详细描述样本的所有其他有用信息。4. 压缩文件包含一个*.mat（MATLAB）文件，其中包含与csv文件等效的数据，格式与drEEM工具箱兼容（dreem.openfluor.org）。c_PARAFACmodels.zip：荧光PARAFAC模型
模型拟合1. 开始：处理后的荧光数据。2. 使用以下选项获得模型：- 初始模型数：50- 收敛条件：1e-8- 约束条件：所有模式非负性- 初始化：随机正交化数值。关于数据1. 每个*.ods（OpenDocument Spreadsheet）文件包含三个电子表格，分别包含每个PARAFAC模型的得分和载荷。2. 关于文件名信息，请参阅文件“metadata_modelscores.csv”。3. 压缩文件包含一个*.mat（MATLAB）文件，其中包含与*.ods文件等效的数据，格式与drEEM工具箱兼容（dreem.openfluor.org）。